Record Information
Version1.0
Creation date2010-04-08 22:11:35 UTC
Update date2019-11-26 03:11:05 UTC
Primary IDFDB015000
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Mercapto-3-methyl-1-butanol
Description3-Mercapto-3-methyl-1-butanol, also known as 3-methyl-3-sulfanyl-1-butanol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-3-methyl-1-butanol is a sweet, meat broth, and roasted tasting compound. 3-Mercapto-3-methyl-1-butanol has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, fruits, and robusta coffees (Coffea canephora). This could make 3-mercapto-3-methyl-1-butanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Mercapto-3-methyl-1-butanol.
CAS Number34300-94-2
Structure
Thumb
Synonyms
SynonymSource
3-Mercapto-3-methyl-butan-1-olChEBI
3-Mercapto-3-methylbutanolChEBI
3-Methyl-3-sulfanyl-1-butanolChEBI
3-Methyl-3-sulphanyl-1-butanolGenerator
3-mercapto-3-Methylbutan-1-olHMDB
3-Methyl-3-sulfanylbutan-1-olHMDB
3-Methyl-3-sulfanylbutanol-1-olHMDB
FEMA 3854HMDB
3-Methyl-3-sulphanylbutan-1-olGenerator
3-Mercapto-3-methylbutan-1-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility5.16 g/LALOGPS
logP1.36ALOGPS
logP0.59ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability13.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H12OS
IUPAC name3-methyl-3-sulfanylbutan-1-ol
InChI IdentifierInChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChI KeyGBCGIJAYTBMFHI-UHFFFAOYSA-N
Isomeric SMILESCC(C)(S)CCO
Average Molecular Weight120.213
Monoisotopic Molecular Weight120.060885696
Classification
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 49.96%; H 10.06%; O 13.31%; S 26.67%DFC
Melting PointNot Available
Boiling PointBp17 85-90°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.999DFC
Refractive Indexn20D 1.4725DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Mercapto-3-methyl-1-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9100000000-35f9851813bd5b6c0cf3Spectrum
Predicted GC-MS3-Mercapto-3-methyl-1-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9500000000-9ac3a5e01203ee5300f8Spectrum
Predicted GC-MS3-Mercapto-3-methyl-1-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-5900000000-795258b8b5f88bb27329Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr2-9400000000-1719898115ac1f9fce4fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-62dba77a6827af86e304Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-9700000000-32b08ee8f2ed460302e9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9400000000-622c93cc077f20c59807Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-00ab08b1fb1f4aa5498cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014u-9100000000-e3b38c56277fcf4e1cc9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kg-9000000000-d9960401ad646de38058Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-d88f32c398047bfe73deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-ea21a94c5c98220828ceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-8dd34d57286e657ca064Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1569edf230d07c2be28fSpectrum
NMRNot Available
ChemSpider ID454169
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520682
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36149
CRC / DFC (Dictionary of Food Compounds) IDJXV14-F:JXV14-F
EAFUS ID2176
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID34300-94-2
GoodScent IDrw1545891
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meat broth
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meatbroth
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference